Information card for entry 4135357

Structure parameters

• Formula: C18 H36 Cl2 Fe N2
• Calculated formula: C18 H36 Cl2 Fe N2
• SMILES: [Fe]1(Cl)(Cl)[N]([C@H](C(CC)(CC)C)C)=CC=[N]1[C@@H](C)C(C)(CC)CC
• Title of publication: Enantioselective Iron-Catalyzed Cross-[4+4]-Cycloaddition of 1,3-Dienes Provides Chiral Cyclooctadienes.
• Authors of publication: Braconi, Elena; Götzinger, Alissa C; Cramer, Nicolai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 47
• Pages of publication: 19819 - 19824
• a: 7.33605 ± 0.00014 Å
• b: 11.0844 ± 0.0002 Å
• c: 26.8365 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2182.23 ± 0.07 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0236
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No